1 citations · 2 across the 4 of their papers we have counts for
7 papers
Phase stability and ionic transport in post-spinel CaVO cathode
Dereje Bekele Tekliye, Javeed Ahmad Dar, Gopalakrishnan Sai Gautam
Calcium-ion batteries (CBs) represent an alternative to lithium-ion technology but their advancement is limited by the lack of high-performance intercalation cathodes. Identified v…
Probing Structure and Ionic Transport in Molten Lithium Carbonate
Debsundar Dey, Abhirup Patra, Anand Narayanan Krishnamoorthy +1
LiCO (LC) is a cornerstone material for clean energy technologies, including high-temperature molten carbonate fuel cells, electrochemical carbon capture, and lithium-based…
Multi-objective optimization and quantum hybridization of equivariant deep learning interatomic potentials
G. Laskaris, D. Morozov, D. Tarpanov +6
Allegro is a machine learning interatomic potential model designed to predict atomic properties in molecules using E(3) equivariant neural networks. When training this model, there…
Experimental and computational diffusion analysis in Ni-X binary and Ni-Al-X (X = Cr, Mo, Ta, W, Re) ternary systems
Ankur Srivastava, Suman Sadhu, Satyam Kumar +5
An extensive diffusion analysis is presented for binary Ni-X and ternary Ni-Al-X (X = Cr, Mo, Ta, W, Re) systems, which play a crucial role in microstructural evolution and phase s…
Evaluation of Foundational Machine Learned Interatomic Potentials for Migration Barrier Predictions
Achinthya Krishna Bheemaguli, Penghao Xiao, Gopalakrishnan Sai Gautam
Fast, and accurate prediction of ionic migration barriers () is crucial for designing next-generation battery materials that combine high energy density with facile ion transp…
First-principles investigation of Sr-Ce-M-O perovskites for solar thermochemical water splitting
Sachin Kumar, Pritam Ghosh, Gopalakrishnan Sai Gautam
Using density functional theory based calculations, we systematically examine the utility of Sr-M-O and Sr-Ce-M-O perovskites for solar thermochemical water splitting, a promising…